4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid

C28H29F2NO8 — CID 138597022

About 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid

4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 138597022) has the molecular formula C28H29F2NO8 and a molecular weight of 545.54 g/mol. Its IUPAC name is 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 138597022
• Molecular Formula: C28H29F2NO8
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.19
• IUPAC Name: 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc2c(c1)O[C@H](C1CCC(C(=O)O)CC1)C[C@@H]2NC(=O)[C@@]1(C)COc2cc3c(cc21)OC(F)(F)O3
• InChI: InChI=1S/C28H29F2NO8/c1-27(13-36-22-12-24-23(10-18(22)27)38-28(29,30)39-24)26(34)31-19-11-20(14-3-5-15(6-4-14)25(32)33)37-21-9-16(35-2)7-8-17(19)21/h7-10,12,14-15,19-20H,3-6,11,13H2,1-2H3,(H,31,34)(H,32,33)/t14?,15?,19-,20-,27-/m0/s1
• InChIKey: JQXRINCXSQPXHM-JIDMPBIOSA-N
• XLogP: 4.57
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid (CID 138597022) is 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid is COc1ccc2c(c1)O[C@H](C1CCC(C(=O)O)CC1)C[C@@H]2NC(=O)[C@@]1(C)COc2cc3c(cc21)OC(F)(F)O3.

What is the InChIKey of 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is JQXRINCXSQPXHM-JIDMPBIOSA-N. The full InChI is InChI=1S/C28H29F2NO8/c1-27(13-36-22-12-24-23(10-18(22)27)38-28(29,30)39-24)26(34)31-19-11-20(14-3-5-15(6-4-14)25(32)33)37-21-9-16(35-2)7-8-17(19)21/h7-10,12,14-15,19-20H,3-6,11,13H2,1-2H3,(H,31,34)(H,32,33)/t14?,15?,19-,20-,27-/m0/s1.

What are the key properties of 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid?

4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 545.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138597022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).